Chemical Physics Letters, Vol.400, No.1-3, 23-25, 2004
Raman scattering of azafullerene C48N12
Raman scattering activities and Raman-active frequencies are reported for the minimum energy structure of azafullerene C48N12 at the B3LYP/6-31G* level of theory. Analysis of the vibrational spectrum shows that the most intense IR and Raman bands are those associated with C-C vibrations, and that strong IR and Raman C-N vibrations occur below 1400 cm(-1). Together with the recently reported infrared. optical absorption and X-ray spectroscopies, a complete identification of this cluster should now be feasible. (C) 2004 Elsevier B.V. All rights reserved.